3-ethoxy-1-methyl-2-(oxomethylidene)cyclohex-4-ene-1,3-dicarboxylic acid

C12H14O6 — CID 174495834

IUPAC3-ethoxy-1-methyl-2-(oxomethylidene)cyclohex-4-ene-1,3-dicarboxylic acid
SMILESCCOC1(C(=O)O)C=CCC(C)(C(=O)O)C1=C=O
InChIInChI=1S/C12H14O6/c1-3-18-12(10(16)17)6-4-5-11(2,9(14)15)8(12)7-13/h4,6H,3,5H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyHPWCTHDBRQQINX-UHFFFAOYSA-N
MW254.24 g/mol
LogP0.66
Rot. Bonds4

About 3-ethoxy-1-methyl-2-(oxomethylidene)cyclohex-4-ene-1,3-dicarboxylic acid

3-ethoxy-1-methyl-2-(oxomethylidene)cyclohex-4-ene-1,3-dicarboxylic acid (PubChem CID 174495834) has the molecular formula C12H14O6 and a molecular weight of 254.24 g/mol. Its IUPAC name is 3-ethoxy-1-methyl-2-(oxomethylidene)cyclohex-4-ene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name3-ethoxy-1-methyl-2-(oxomethylidene)cyclohex-4-ene-1,3-dicarboxylic acid
PubChem CID174495834
Molecular FormulaC12H14O6
Molecular Weight254.24 g/mol
Exact Mass254.08
IUPAC Name3-ethoxy-1-methyl-2-(oxomethylidene)cyclohex-4-ene-1,3-dicarboxylic acid
SMILESCCOC1(C(=O)O)C=CCC(C)(C(=O)O)C1=C=O
InChIInChI=1S/C12H14O6/c1-3-18-12(10(16)17)6-4-5-11(2,9(14)15)8(12)7-13/h4,6H,3,5H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyHPWCTHDBRQQINX-UHFFFAOYSA-N
XLogP0.66
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.24
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'ketene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-1-methyl-2-(oxomethylidene)cyclohex-4-ene-1,3-dicarboxylic acid?
The IUPAC name of 3-ethoxy-1-methyl-2-(oxomethylidene)cyclohex-4-ene-1,3-dicarboxylic acid (CID 174495834) is 3-ethoxy-1-methyl-2-(oxomethylidene)cyclohex-4-ene-1,3-dicarboxylic acid.
What is the SMILES notation for 3-ethoxy-1-methyl-2-(oxomethylidene)cyclohex-4-ene-1,3-dicarboxylic acid?
The canonical SMILES for 3-ethoxy-1-methyl-2-(oxomethylidene)cyclohex-4-ene-1,3-dicarboxylic acid is CCOC1(C(=O)O)C=CCC(C)(C(=O)O)C1=C=O.
What is the InChIKey of 3-ethoxy-1-methyl-2-(oxomethylidene)cyclohex-4-ene-1,3-dicarboxylic acid?
The InChIKey is HPWCTHDBRQQINX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O6/c1-3-18-12(10(16)17)6-4-5-11(2,9(14)15)8(12)7-13/h4,6H,3,5H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 3-ethoxy-1-methyl-2-(oxomethylidene)cyclohex-4-ene-1,3-dicarboxylic acid?
3-ethoxy-1-methyl-2-(oxomethylidene)cyclohex-4-ene-1,3-dicarboxylic acid has a molecular weight of 254.24 g/mol, XLogP of 0.66, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-1-methyl-2-(oxomethylidene)cyclohex-4-ene-1,3-dicarboxylic acid is sourced from PubChem (CID 174495834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).